MMsINC Database Search


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MMsINC code: MMs01190773

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O(C)c1ccc(Nc2nc(nc3c2cccc3)CC)cc1

InChI:

InChI=1/C17H17N3O/c1-3-16-19-15-7-5-4-6-14(15)17(20-16)18-12-8-10-13(21-2)11-9-12/h4-11H,3H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.935 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -4.31044	SlogP: 3.94437	Reactive groups: 0

Topological Properties
Globularity: 0.0556324	Sterimol/B1: 2.11025	Sterimol/B2: 2.49188	Sterimol/B3: 4.34254
Sterimol/B4: 8.36317	Sterimol/L: 16.0614

Surface and Volume Properties
Accessible surface: 532.489	Positive charged surface: 348	Negative charged surface: 179.298	Volume: 280
Hydrophobic surface: 459.77	Hydrophilic surface: 72.719

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.